Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness.

Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. In order to improve the stability and NLO responsiveness, we propose and examine alkali metal-doped boron carbide nanosheets (M@BCNs) in this study.

Investigating the potential of monocyclic BN and C rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.

Context: For the first time, the use of monocyclic rings C and BN as sensors for the sensing of carbazole-based anti-cancer drugs, such as tetrahydrocarbazole (THC), mukonal (MKN), murrayanine (MRY), and ellipticine (EPT), is described using DFT simulations and computational characterization. The geometries, electronic properties, stability studies, sensitivity, and adsorption capabilities of C and BN counterparts towards the selected compounds confirm that the analytes interact through active cavities of the C and BN rings of the complexes.

Methods: Based on the interaction energies, the sensitivity of surfaces towards EPT, MKN, MRY, and THC analytes is observed.

Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study.

Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λ, λ), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications.

Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ ≤ 7) and copper-doped Au -Cu clusters.

A series of small pure Au (2 ≥ ≤ 7) and copper-doped Au Cu clusters was evaluated by density functional theory (DFT) at the CAM-B3LYP/LANL2DZ level for their geometric, electronic, and nonlinear optical (NLO) properties. The charge transfer for the Au cluster significantly improved by reducing the HOMO-LUMO energy gap from 3.67 eV to 0.

Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials.

Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists in current decades because of their enormous applications in optics, electronics, and telecommunication. Different studies have been conducted to tune the nonlinear optical response of the nanomaterials. However, the role of alkali metal (Li, Na, K) doping on triggering the nonlinear optical response of nanomaterials by converting their centrosymmetric configuration into noncentrosymmetric configuration is rarely studied.